(3aR,6aR)-2-methanesulfonyl-5-[(6-methylquinolin-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 314533
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c2c(nccc2)ccc1C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C19H23N3O4S/c1-13-5-6-17-15(4-3-7-20-17)16(13)10-21-8-14-9-22(27(2,25)26)12-19(14,11-21)18(23)24/h3-7,14H,8-12H2,1-2H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: OTEDNKFJKGXMCD-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-5-[(6-methylquinolin-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-5-[(6-methylquinolin-5-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(6-methylquinolin-5-yl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.798933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1689715
• LogD (pH = 7.4): -2.1695814
• Log P: -2.166988
• 摩尔折射率: 101.105 cm^3
• 极化性: 41.173405 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -5.4
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3